LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 5.429 5.429 5.429 Created orthogonal box = (0 0 0) to (54.29 54.29 54.29) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.29 54.29 54.29) create_atoms CPU = 0.001 seconds Reading tersoff/mod potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXbjDZ9Y/Si.tersoff.mod with DATE: 2013-07-26 Initial system volume: 160014.572995028 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_773333226968_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/mod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.533 -36695.533 -37039.994 -37039.994 333.15 333.15 160014.57 160014.57 2299.3168 2299.3168 1000 -36315.058 -36315.058 -36669.814 -36669.814 343.10669 343.10669 161044.53 161044.53 233.01416 233.01416 Loop time of 15.5737 on 1 procs for 1000 steps with 8000 atoms Performance: 5.548 ns/day, 4.326 hours/ns, 64.211 timesteps/s, 513.687 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 0.13 Output | 9.9006e-05 | 9.9006e-05 | 9.9006e-05 | 0.0 | 0.00 Modify | 0.24229 | 0.24229 | 0.24229 | 0.0 | 1.56 Other | | 0.02006 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739188014671, Press = 31.0495123424178 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.103 | 4.103 | 4.103 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36315.058 -36315.058 -36669.814 -36669.814 343.10669 343.10669 161044.53 161044.53 233.01416 233.01416 2000 -36328.558 -36328.558 -36676.182 -36676.182 336.20974 336.20974 161077.07 161077.07 -151.86652 -151.86652 Loop time of 16.7378 on 1 procs for 1000 steps with 8000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.745 timesteps/s, 477.961 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.12 Output | 7.9078e-05 | 7.9078e-05 | 7.9078e-05 | 0.0 | 0.00 Modify | 0.26303 | 0.26303 | 0.26303 | 0.0 | 1.57 Other | | 0.01993 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5017 ave 5017 max 5017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226588 ave 226588 max 226588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226588 Ave neighs/atom = 28.3235 Neighbor list builds = 0 Dangerous builds = 0 161051.515014399 LAMMPS calculation completed d